Thermal conductivity, shear viscosity and specific heat of rigid water models

被引：126

作者：

Mao, Yijin ^{[1
]}

Zhang, Yuwen ^{[1
]}

机构：

[1] Univ Missouri, Dept Mech & Aerosp Engn, Columbia, MO 65211 USA

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 542卷

基金：

美国国家科学基金会;

关键词：

NONEQUILIBRIUM MOLECULAR-DYNAMICS; POTENTIAL FUNCTIONS; LIQUID WATER; SIMULATIONS; FLUIDS; ALGORITHMS;

D O I：

10.1016/j.cplett.2012.05.044

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The thermal conductivity and shear viscosity of water are evaluated for eight rigid water models with reverse non-equilibrium molecular dynamics (RNEMD). Specific heats under constant volume and constant pressure are calculated within NVT and NPT ensembles. The five-site models (TIP5P and TIP5P-Ew) can predict thermal conductivity more accurately than other rigid water models. It appears that TIP5P-Ew is the best potential to predict the trend of the thermal conductivity. Both five-site models can accurately predict shear viscosity values as well as its trends along with temperature. Three-site model (TIP3P) has better performance in calculating specific heats. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：37 / 41

页数：5

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